4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol

C48H62O4 — CID 121241213

IUPAC4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol
SMILESCc1cc(C2(c3ccc(O)c(C)c3)CCC(CCCCCCCCC3CCC(c4ccc(O)c(C)c4)(c4ccc(O)c(C)c4)CC3)CC2)ccc1O
InChIInChI=1S/C48H62O4/c1-33-29-39(13-17-43(33)49)47(40-14-18-44(50)34(2)30-40)25-21-37(22-26-47)11-9-7-5-6-8-10-12-38-23-27-48(28-24-38,41-15-19-45(51)35(3)31-41)42-16-20-46(52)36(4)32-42/h13-20,29-32,37-38,49-52H,5-12,21-28H2,1-4H3
InChIKeyGUTYKFFXRQOXFE-UHFFFAOYSA-N
MW703.02 g/mol
LogP12.52
Rot. Bonds13

About 4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol

4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol (PubChem CID 121241213) has the molecular formula C48H62O4 and a molecular weight of 703.02 g/mol. Its IUPAC name is 4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol.

Molecular Properties

Compound Name4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol
PubChem CID121241213
Molecular FormulaC48H62O4
Molecular Weight703.02 g/mol
Exact Mass702.46
IUPAC Name4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol
SMILESCc1cc(C2(c3ccc(O)c(C)c3)CCC(CCCCCCCCC3CCC(c4ccc(O)c(C)c4)(c4ccc(O)c(C)c4)CC3)CC2)ccc1O
InChIInChI=1S/C48H62O4/c1-33-29-39(13-17-43(33)49)47(40-14-18-44(50)34(2)30-40)25-21-37(22-26-47)11-9-7-5-6-8-10-12-38-23-27-48(28-24-38,41-15-19-45(51)35(3)31-41)42-16-20-46(52)36(4)32-42/h13-20,29-32,37-38,49-52H,5-12,21-28H2,1-4H3
InChIKeyGUTYKFFXRQOXFE-UHFFFAOYSA-N
XLogP12.52
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.02
LogP ≤ 512.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol?
The IUPAC name of 4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol (CID 121241213) is 4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol.
What is the SMILES notation for 4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol?
The canonical SMILES for 4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol is Cc1cc(C2(c3ccc(O)c(C)c3)CCC(CCCCCCCCC3CCC(c4ccc(O)c(C)c4)(c4ccc(O)c(C)c4)CC3)CC2)ccc1O.
What is the InChIKey of 4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol?
The InChIKey is GUTYKFFXRQOXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62O4/c1-33-29-39(13-17-43(33)49)47(40-14-18-44(50)34(2)30-40)25-21-37(22-26-47)11-9-7-5-6-8-10-12-38-23-27-48(28-24-38,41-15-19-45(51)35(3)31-41)42-16-20-46(52)36(4)32-42/h13-20,29-32,37-38,49-52H,5-12,21-28H2,1-4H3.
What are the key properties of 4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol?
4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol has a molecular weight of 703.02 g/mol, XLogP of 12.52, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol is sourced from PubChem (CID 121241213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).